6JN5

Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2018-04-19
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1.0000
Spacegroup name	P 3 2 1
Unit cell lengths	164.757, 164.757, 94.499
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.561 - 1.970
R-factor	0.2752
Rwork	0.275
R-free	0.31640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eec
RMSD bond length	0.015
RMSD bond angle	1.326
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.355	0.282
Rmeas	0.366	0.291
Rpim	0.094	0.072	0.530
Number of reflections	158548	16505	13873
<I/σ(I)>	2.5
Completeness [%]	98.6	100	86.8
Redundancy	17	16.9	8.3
CC(1/2)		0.968	0.242

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Lithium Sulphate, 0.05M Sodium Acetate (pH 4.5), 32-35% (v/v) Polyethylene glycol 8000